2-benzyl 1-tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 152138
• Molecular Formular: C24H26BrNO5
• Molecular Mass: 488.37094
• Monoisotopic Mass: 487.09943494
• SMILES: CC(C)(C)OC(=O)N1[C@@H](C[C@H](C1=O)Cc1ccc(cc1)Br)C(=O)OCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C[C@@H]1C[C@H](N(C1=O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H26BrNO5/c1-24(2,3)31-23(29)26-20(22(28)30-15-17-7-5-4-6-8-17)14-18(21(26)27)13-16-9-11-19(25)12-10-16/h4-12,18,20H,13-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: GCAJRTAQPRGILN-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl 1-tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 2-benzyl 1-tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (4R)-Boc-4-(4-bromobenzyl)-L-pyroglutamic acid benzyl ester; Benzyl (2S,4R)-1-Boc-4-(4-bromobenzyl)-5-oxo-2-pyrrolidinecarboxylate; (4R)-Boc-4-(4-bromobenzyl)-Pyr-OBzl; (2S,4R)-1-Boc-4-(4-溴苄基)-5-氧代吡咯烷-2-羧酸苄酯; (4R)-Boc-4-(4-溴苄基)-L-焦谷氨酸苄酯; (4R)-Boc-4-(4-溴苄基)-Pyr-OBzl

Database IDs

• CAS Number: 401793-01-9
• MDL Number: MFCD04115784
• PubChem SID: 24877987; 162246283
• PubChem CID: 16216976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.532668
• LogD (pH = 7.4): 5.532668
• Log P: 5.532668
• Molar Refractivity: 119.3579 cm^3
• Polarizability: 46.810753 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C24H26BrNO5

DETAILS

Sigma Aldrich - 53371

Packaging
500 mg in poly bottle